Crystallography Open Database

Information card for entry 4086472

Preview

Coordinates	4086472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H51 O2 P Ru Si2
Calculated formula	C35 H51 O2 P Ru Si2
SMILES	[Ru]12([P](C3CCCC3)(C3CCCC3)C3CCCC3)([Si](C)(C)c3cccc4c3[O]2c2c(C4(C)C)cccc2[Si]1(C)C)C#[O]
Title of publication	Directedortho-C‒H Silylation Coupled withtrans-Selective Hydrogenation of Arylalkynes Catalyzed by Ruthenium Complexes of a Xanthene-BasedSi,O,Si-Chelate Ligand, “Xantsil”
Authors of publication	Komuro, Takashi; Kitano, Takeo; Yamahira, Nobukazu; Ohta, Keisuke; Okawara, Satoshi; Mager, Nathalie; Okazaki, Masaaki; Tobita, Hiromi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	9
Pages of publication	1209
a	10.0512 ± 0.0007 Å
b	18.766 ± 0.0012 Å
c	19.7903 ± 0.0014 Å
α	106.247 ± 0.0019°
β	100.462 ± 0.0016°
γ	100.808 ± 0.002°
Cell volume	3410.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.213
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183607 (current)	2016-06-17	cif/ Updating files of 4086472, 4086473 Original log message: Adding full bibliography for 4086472--4086473.cif.	4086472.cif
182155	2016-04-16	cif/ Adding structures of 4086472, 4086473 via cif-deposit CGI script.	4086472.cif